Molecule ID: mol30639
SMILES: O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O
InChI: InChI=1S/C6H4N2O6/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2,9-10H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.42 | OCHEM | 0 » -1 |
| 4.42 | OCHEM | 0 » -1 |
| 4.42 | OCHEM | 0 » -1 |
| 4.42 | AttenGpKa training set | 0 » -1 |
| 4.42 | QSARToolbox | 0 » -1 |
| 9.14 | QSARToolbox | -1 » -2 |